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deepmodeling

概览仓库 40 Issues 27 Pull Requests 1 动态成员 13

deepmodeling / deepmd-kit

[BUG]LookupError: No gradient defined for operation'ProdEnvMatA'

bug

#I9KVY8

deepmdkit使用的一些疑问

#I6ZRY4

The pair_coeff in lammps input file for dp 2.0.2

#I6Q34W 1

The original AIMD data in the example for water

#I5HYVH

The value of "sel"

#I5GCOY

deepmodeling / dpdata

dpdata for CP2K output

#I7EI8L 1

deepmodeling / dpgen

init_bulk error：raise ValueError(f"Invalid format: `{str(fmt)}`")

#I699ZS 1

What's different between init_bulk and init_surf when using a 2D material

#I5RE3R

how to use my own input "in.lammps" in param.json

#I5QEFY

How to set the contection if use the other cloud servers

#I5PAUP

dpgen run erro

#I5CYNG

When I am init_bulk, no error is reported. But the fp.log shows the following:

#I5CIJU 1

Problem in modeling surface system using DP

#I551Y6 1

There was a problem when i installed dpgen

#I49KQB 4

potential by dpgen error in lammps

#I4446E

Cannot collect data in task 04

#I41D5K

dpgen run error

#I40VII

error in init_bulk

#I40PDF 4

Dpgen iteration

#I3YB0B 2

How to set machine file in slurm environment

#I3WIC3 4